周期边界条件下溶剂化体系的静电学
Electrostatics of solvated systems in periodic boundary conditions
摘要：
连续介质溶剂化方法可以在液体或复杂介电环境中提供精确且廉价的量子模拟嵌入。尽管在开放边界条件下孤立系的应用历史悠久，但它们对材料模拟的扩展-通常需要边界条件-是最近才出现的，需要特别注意正确处理静电项。我们在这里讨论如何在真空中的系统开发的边界修正应修改，以考虑溶剂的影响，作为一个一般框架的自洽连续溶剂化模型内开发的平面波密度泛函理论[O。Andreussi等人，J. Chem.Phys.136，064102（2012）]。一个全面的讨论真实空间和倒数空间的纠正方法，连同评估其能力，以消除静电之间的相互作用定期副本。零维和二维带电系统的数值结果突出了不同的建议的有效性，并强调了在溶液中的带电系统的第一性原理研究中静电相互作用的适当补偿的重要性。
英文摘要：
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, their extension to materials simulations --- typically entailing periodic-boundary conditions --- is very recent, and special care is needed to address correctly the electrostatic terms. We discuss here how periodic-boundary corrections developed for systems in vacuum should be modified to take into account solvent effects, using as a general framework the self-consistent continuum solvation model developed within plane-wave density-functional theory [O. Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]. A comprehensive discussion of real-space and reciprocal-space corrective approaches is presented, together with an assessment of their ability to remove electrostatic interactions between periodic replicas. Numerical results for zero-dimensional and two-dimensional charged systems highlight the effectiveness of the different suggestions, and underline the importance of a proper treatement of electrostatic interactions in first-principles studies of charged systems in solution.
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